CID 135554494

Brn 5418889

Structural Information

Molecular Formula
C45H53BrN2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OCC5=CC=C(C=C5)Br)\C
InChI
InChI=1S/C45H53BrN2O13/c1-21-11-10-12-22(2)44(56)48-35-30(19-47-59-20-28-13-15-29(46)16-14-28)39(53)32-33(40(35)54)38(52)26(6)42-34(32)43(55)45(8,61-42)58-18-17-31(57-9)23(3)41(60-27(7)49)25(5)37(51)24(4)36(21)50/h10-19,21,23-25,31,36-37,41,50-54H,20H2,1-9H3,(H,48,56)/b11-10+,18-17+,22-12+,47-19+
InChIKey
CWBJTXKBTZKYDQ-KQSVJYDGSA-N
Compound name
[(9E,19E,21E)-26-[(E)-(4-bromophenyl)methoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

908.2731 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.28038 285.9
[M+Na]+ 931.26232 292.5
[M-H]- 907.26582 283.3
[M+NH4]+ 926.30692 287.2
[M+K]+ 947.23626 278.9
[M+H-H2O]+ 891.27036 272.2
[M+HCOO]- 953.27130 288.0
[M+CH3COO]- 967.28695 290.2
[M+Na-2H]- 929.24777 290.6
[M]+ 908.27255 299.2
[M]- 908.27365 299.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.